Monday, August 30 | 12:30-13:15 CEST - SCHRÖDINGER
LiveDesign: a Collaborative Environment for Real-world Drug Discovery Workflows
Presenter: Stephan Ehrlich
LiveDesign is Schrodinger’s Enterprise Informatics platform, providing a powerful web-based data capture, analysis, and workflow interface to the underlying experimental data, chemoinformatics and modeling tools that drive modern drug discovery.
The ability to assess validated advanced computational results side by side with assay and structure data in a real-time fashion has allowed Schrodinger and many global pharma companies to shorten molecular designs cycles and made the exploration of large chemical spaces easy. At the same time, LiveDesign democratizes simpler computational workflows like docking, machine learning or virtual compound generation.
This workshop will provide a hands-on impression of the platform, focusing on ideation of new compounds, visualization of those ideas in 3D, and enabling truly collaborative design decisions. Access to the platform will be provided to participants; please make sure you have a recent version of either the Chrome or Firefox browsers installed on your machine.
Tuesday, August 31 | 12:30-13:15 CEST - CHEMICAL COMPUTING GROUP
Designing Molecules in the Binding Site
Presenter: Sarah Witzke
Computational techniques may be applied on one or more existing ligand-bound crystal structures to produce the best – and most easily synthesised – molecules to fit within a binding site. This is illustrated using the drug Tarceva bound to its EGFR receptor, and applying capabilities within the MOE (Molecular Operating Environment) software system;The structure is analysed by inspecting molecular surfaces and maps, and similar ligands are docked using a pharmacophore filter.A database of replacement scaffolds is scanned to find new potential molecular frameworks that match or improve on the existing ligand.A specific chemical reaction is applied to the molecule in the context of the binding site, with a database of reagents, to find easily-synthesised molecules that offer enhanced properties.
Tuesday, August 31 | 12:30-13:15 CEST - WUXI APPTEC
DNA-encoded libraries in drug discovery
Presenter: Dr Alex Satz
DNA-Encoded library (DEL) screening is now commonly used in the pharmaceutical industry to find novel chemical matter that modulates protein targets of interest. A DEL is a mixture of millions of drug-like small-molecules, where each molecule is conjugated to a DNA-oligomer that encodes its chemical structure. The composition of a DEL mixture can be readily interrogated before and after interaction with a protein target by Next Generation Sequencing, and small-molecules that selectively bind the target identified.
We’re excited to invite you to a webinar on this topic that Dr Alex Satz, Senior director of DEL strategy and operations at WuXi AppTec, will talk about the current learnings in DEL design, synthesis, screening, and present some case studies.
Wednesday, September 1 | 12:30-13:15 CEST - NOVALIXDNA-Encoded Library Technology: Strengths and Development Opportunities
Presenter: Olivier Querolle, Drug Discovery Director
Since several years now, DNA-encoded library (DEL) technology has emerged as a valuable and robust platform for hit identification of multiple biological targets. In this workshop, NovAliX will review in detail the overall process and key principles of DEL meaning library design and production, affinity screening and hit identification. Then, through several examples, the power of this technology for the discovery of new chemical matter will be highlighted.
However, even if DEL displays several advantages compared to traditional screening methods, there is still room for scientific and technical developments which will reinforce the power of this technology. As an example, continuous emergence of novel DNA-compatible reactions and the increasing accessibility of new building blocks offer new avenues for library design and optimization of the chemical space coverage. Therefore, the last part of the workshop will be dedicated to share our view on the developments to come in the DEL field.
Wednesday, Setpember 1 | 12:30-13:15 CEST - CHARLES RIVERDeveloping Inhaled Drugs for Respiratory Diseases: A Medicinal Chemistry Perspective
Presenter: Elisa Pasqua, Group Leader
Despite the devastating impact of many lung diseases on human health, there is still a significant unmet medical need in respiratory diseases, where inhaled delivery represents a critical strategy. There are many advantages to delivering a therapeutic directly to the lungs, but designing a drug for inhaled delivery is challenging. Watch this presentation to learn more about designing drugs for inhaled delivery.
